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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5763

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL5763 (TID: 101542), and it has 852 rows and 68 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

70 features

pXC50 (target)	numeric	655 unique values 0 missing
molecule_id (row identifier)	nominal	852 unique values 0 missing
C.028	numeric	5 unique values 0 missing
RBN	numeric	23 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
ATSC2m	numeric	741 unique values 0 missing
P_VSA_LogP_7	numeric	114 unique values 0 missing
nCsp3	numeric	28 unique values 0 missing
P_VSA_i_3	numeric	456 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
MSD	numeric	679 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
P_VSA_s_5	numeric	17 unique values 0 missing
SpMin5_Bh.s.	numeric	384 unique values 0 missing
IC4	numeric	560 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
SpMax1_Bh.e.	numeric	220 unique values 0 missing
SpMaxA_AEA.dm.	numeric	145 unique values 0 missing
IDE	numeric	566 unique values 0 missing
LLS_02	numeric	6 unique values 0 missing
CENT	numeric	644 unique values 0 missing
ATSC2v	numeric	733 unique values 0 missing
P_VSA_MR_1	numeric	70 unique values 0 missing
SpMin5_Bh.m.	numeric	389 unique values 0 missing
SpMin5_Bh.v.	numeric	414 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
SpMin8_Bh.s.	numeric	402 unique values 0 missing
ATSC1v	numeric	670 unique values 0 missing
MDDD	numeric	712 unique values 0 missing
DLS_02	numeric	6 unique values 0 missing
SpMaxA_EA.ed.	numeric	270 unique values 0 missing
ATS3i	numeric	567 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
SpMin6_Bh.v.	numeric	431 unique values 0 missing
GATS2v	numeric	354 unique values 0 missing
CATS2D_02_DL	numeric	10 unique values 0 missing
Wap	numeric	684 unique values 0 missing
ATS2i	numeric	528 unique values 0 missing
Si	numeric	672 unique values 0 missing
Eta_L	numeric	760 unique values 0 missing
ISIZ	numeric	80 unique values 0 missing
nAT	numeric	80 unique values 0 missing
nH	numeric	50 unique values 0 missing
nCs	numeric	17 unique values 0 missing
nBT	numeric	88 unique values 0 missing
GATS6v	numeric	364 unique values 0 missing
MATS3p	numeric	296 unique values 0 missing
GMTIV	numeric	814 unique values 0 missing
ATSC1i	numeric	495 unique values 0 missing
SpMin1_Bh.e.	numeric	158 unique values 0 missing
ATSC3m	numeric	803 unique values 0 missing
IVDE	numeric	319 unique values 0 missing
SpMin6_Bh.p.	numeric	434 unique values 0 missing
SpMin6_Bh.e.	numeric	437 unique values 0 missing
SpMin6_Bh.i.	numeric	428 unique values 0 missing
VAR	numeric	258 unique values 0 missing
SpDiam_EA.ed.	numeric	257 unique values 0 missing
MATS3v	numeric	312 unique values 0 missing
H.046	numeric	24 unique values 0 missing
ATS2e	numeric	534 unique values 0 missing
P_VSA_e_1	numeric	56 unique values 0 missing
P_VSA_m_1	numeric	55 unique values 0 missing
P_VSA_s_2	numeric	64 unique values 0 missing
P_VSA_v_1	numeric	55 unique values 0 missing
Eig01_AEA.ri.	numeric	232 unique values 0 missing
SpMax_AEA.ri.	numeric	232 unique values 0 missing
Eig01_EA.ed.	numeric	235 unique values 0 missing
SM10_AEA.dm.	numeric	235 unique values 0 missing
SpMax_EA.ed.	numeric	235 unique values 0 missing
Eig01_AEA.ed.	numeric	205 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

852

Number of instances (rows) of the dataset.

NumberOfFeatures

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

17103.16

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.39

Second quartile (Median) of skewness among attributes of the numeric type.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.99

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.01

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

187.33

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.66

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

187197.12

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

98.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

32.12

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinSkewnessOfNumericAtts

-1.38

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.43

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.66

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

13.43

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.17

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

14.04

Third quartile of standard deviation of attributes of the numeric type.

MaxStdDevOfNumericAtts

1144259.27

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanKurtosisOfNumericAtts

3.53

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanMeansOfNumericAtts

3414.1

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.35

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile1StdDevOfNumericAtts

0.22

First quartile of standard deviation of attributes of the numeric type.

AutoCorrelation

0.34

Average class difference between consecutive instances.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2KurtosisOfNumericAtts

0.15

Second quartile (Median) of kurtosis among attributes of the numeric type.

Dimensionality

0.08

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.45

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.91

Second quartile (Median) of means among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

Show all 62 properties